[gpaw-users] Electrostatic potential i GPAW

[Jens Jørgen Mortensen]

On Tue, 2010-11-23 at 11:26 -0800, Abild-Pedersen, Frank wrote:
> Hej Jens Jørgen
>
> Jeg er rendt ind i et lille problem herovre.
> Jeg vil gerne plotte det electrostatiske potential fra en GPAW beregning men kan kun komme i naerheden af det effektive potential. 
> Er der et simpelt script eller en one-liner der kan hjaelpe mig her? 

You can get the electrostatic potential like this:

    v = calc.hamiltonian.vHt_g

The unit is Hartree.  If the calculation is parallelized over space,
then you may want to collect the array on the master:

    v = calc.hamiltonian.finegd.collect(v)

If you want to get the potential from a gpw file, then you must do this
first:

    calc = GPAW('abc.gpw')
    calc.restore_state()

The electrostatic potential is not stored in the gpw file, but the
density is and restore_state() will solve the Poisson equation to get
the potential.

Note that this is the pseudo electrostatic potential.  There is a PAW
correction to this:

  https://wiki.fysik.dtu.dk/gpaw/devel/electrostatic_potential.html

Jens Jørgen